Investigation of solution effect on the EPR spectrum of alanine radicals based on density functional theory
In this study, based on Density Functional Theory (DFT), the effect of solution on the g-tensor, hyperfine coupling constant of atoms and finally the EPR spectrum of alanine free radicals induced by ionizing radiation such as electron and gamma was investigated using implicit models such as COSMO, a...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Isfahan University of Technology
2018-06-01
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| Series: | Iranian Journal of Physics Research |
| Subjects: | |
| Online Access: | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-2852-1&slc_lang=en&sid=1 |
| _version_ | 1818940138866081792 |
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| author | M Janbazi Y Taghipour Azar F Ziaie |
| author_facet | M Janbazi Y Taghipour Azar F Ziaie |
| author_sort | M Janbazi |
| collection | DOAJ |
| description | In this study, based on Density Functional Theory (DFT), the effect of solution on the g-tensor, hyperfine coupling constant of atoms and finally the EPR spectrum of alanine free radicals induced by ionizing radiation such as electron and gamma was investigated using implicit models such as COSMO, and explicit models such as introducing hydrogen bonds to the cluster structures. The obtained results confirmed a good consistency between the g-tensor and hyperfine coupling constant of atoms and the experimental data in the solution as well as qualitatively in the crystal by the introduction of the hydrogen bond of the water molecule to the cluster models. The use of different clusters in constituting hydrogen bonds between water molecule and radicals indicated that in the first shell, four, seven and six water molecules were needed for R1, R2 and R3 radicals, respectively. Moreover, the effect of solution on EPR spectrum was analyzed in a manner that the identity of the radical remained unchanged. |
| first_indexed | 2024-12-20T06:34:53Z |
| format | Article |
| id | doaj.art-b3e386daaea9465c9127533b89313f63 |
| institution | Directory Open Access Journal |
| issn | 1682-6957 2345-3664 |
| language | English |
| last_indexed | 2024-12-20T06:34:53Z |
| publishDate | 2018-06-01 |
| publisher | Isfahan University of Technology |
| record_format | Article |
| series | Iranian Journal of Physics Research |
| spelling | doaj.art-b3e386daaea9465c9127533b89313f632022-12-21T19:50:02ZengIsfahan University of TechnologyIranian Journal of Physics Research1682-69572345-36642018-06-01181139150Investigation of solution effect on the EPR spectrum of alanine radicals based on density functional theoryM Janbazi0Y Taghipour Azar1F Ziaie2 1. Radiation Application Research School, Nuclear Science & Technology Research Institute, Tehran, Iran 2. Physics & Accelerator Research School, Nuclear Science & Technology Research Institute, Tehran, Iran 1. Radiation Application Research School, Nuclear Science & Technology Research Institute, Tehran, Iran In this study, based on Density Functional Theory (DFT), the effect of solution on the g-tensor, hyperfine coupling constant of atoms and finally the EPR spectrum of alanine free radicals induced by ionizing radiation such as electron and gamma was investigated using implicit models such as COSMO, and explicit models such as introducing hydrogen bonds to the cluster structures. The obtained results confirmed a good consistency between the g-tensor and hyperfine coupling constant of atoms and the experimental data in the solution as well as qualitatively in the crystal by the introduction of the hydrogen bond of the water molecule to the cluster models. The use of different clusters in constituting hydrogen bonds between water molecule and radicals indicated that in the first shell, four, seven and six water molecules were needed for R1, R2 and R3 radicals, respectively. Moreover, the effect of solution on EPR spectrum was analyzed in a manner that the identity of the radical remained unchanged. http://ijpr.iut.ac.ir/browse.php?a_code=A-10-2852-1&slc_lang=en&sid=1Alanine Density Functional Theory g-tensor Hyperfine coupling constant EPR spectrum COSMO model Hydrogen bond |
| spellingShingle | M Janbazi Y Taghipour Azar F Ziaie Investigation of solution effect on the EPR spectrum of alanine radicals based on density functional theory Iranian Journal of Physics Research Alanine Density Functional Theory g-tensor Hyperfine coupling constant EPR spectrum COSMO model Hydrogen bond |
| title | Investigation of solution effect on the EPR spectrum of alanine radicals based on density functional theory |
| title_full | Investigation of solution effect on the EPR spectrum of alanine radicals based on density functional theory |
| title_fullStr | Investigation of solution effect on the EPR spectrum of alanine radicals based on density functional theory |
| title_full_unstemmed | Investigation of solution effect on the EPR spectrum of alanine radicals based on density functional theory |
| title_short | Investigation of solution effect on the EPR spectrum of alanine radicals based on density functional theory |
| title_sort | investigation of solution effect on the epr spectrum of alanine radicals based on density functional theory |
| topic | Alanine Density Functional Theory g-tensor Hyperfine coupling constant EPR spectrum COSMO model Hydrogen bond |
| url | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-2852-1&slc_lang=en&sid=1 |
| work_keys_str_mv | AT mjanbazi investigationofsolutioneffectontheeprspectrumofalanineradicalsbasedondensityfunctionaltheory AT ytaghipourazar investigationofsolutioneffectontheeprspectrumofalanineradicalsbasedondensityfunctionaltheory AT fziaie investigationofsolutioneffectontheeprspectrumofalanineradicalsbasedondensityfunctionaltheory |